4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

C32H32ClFN4O5S — CID 66592350

About 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (PubChem CID 66592350) has the molecular formula C32H32ClFN4O5S and a molecular weight of 639.15 g/mol. Its IUPAC name is 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 66592350
• Molecular Formula: C32H32ClFN4O5S
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.18
• IUPAC Name: 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(Nc1cc(F)c(CC(=O)C(OC2CCC(C(=O)O)CC2)(N2CCCC2)n2ccnc2)cc1Cl)c1csc2ccccc12
• InChI: InChI=1S/C32H32ClFN4O5S/c33-25-15-21(26(34)17-27(25)36-30(40)24-18-44-28-6-2-1-5-23(24)28)16-29(39)32(37-12-3-4-13-37,38-14-11-35-19-38)43-22-9-7-20(8-10-22)31(41)42/h1-2,5-6,11,14-15,17-20,22H,3-4,7-10,12-13,16H2,(H,36,40)(H,41,42)
• InChIKey: CMPFCOUSOFSHQZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (CID 66592350) is 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is O=C(Nc1cc(F)c(CC(=O)C(OC2CCC(C(=O)O)CC2)(N2CCCC2)n2ccnc2)cc1Cl)c1csc2ccccc12.

What is the InChIKey of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?

The InChIKey is CMPFCOUSOFSHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O5S/c33-25-15-21(26(34)17-27(25)36-30(40)24-18-44-28-6-2-1-5-23(24)28)16-29(39)32(37-12-3-4-13-37,38-14-11-35-19-38)43-22-9-7-20(8-10-22)31(41)42/h1-2,5-6,11,14-15,17-20,22H,3-4,7-10,12-13,16H2,(H,36,40)(H,41,42).

What are the key properties of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?

4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid has a molecular weight of 639.15 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-imidazol-1-yl-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66592350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).